Geometry & MOs

Info

ID:	29057
PubChem CID:	831362
Reduced:	N4O4C13H16 (1)
Stoich.:	A4B4C13D16 (1)
Weight, g/mol:	292.117155
ΔH_f, kcal/mol:	-121.96
Dipole, Da:	3.11
IP(EA), eV:	-9.4(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-(5,7-dimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl)but-2-enoate

Drug info:

PubChemData

Smile

CCOC(=O)/C=C(\C)/N1C=C2C(=N1)N(C(=O)N(C2=O)C)C

DOS

IR

Vibrations